7-(oxane-2-carbonyl)-N-(1,2-oxazol-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 730282
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c12c(ncnc1CCN(C(=O)C1OCCCC1)CC2)NCc1nocc1
• Canonical SMILES: O=C(N1CCc2c(CC1)ncnc2NCc1nocc1)C1CCCCO1
• InChI: InChI=1S/C18H23N5O3/c24-18(16-3-1-2-9-25-16)23-7-4-14-15(5-8-23)20-12-21-17(14)19-11-13-6-10-26-22-13/h6,10,12,16H,1-5,7-9,11H2,(H,19,20,21)
• InChIKey: HHWUGWYPKGODMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(oxane-2-carbonyl)-N-(1,2-oxazol-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-(oxane-2-carbonyl)-N-(1,2-oxazol-3-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(isoxazol-3-ylmethyl)-7-(tetrahydro-2H-pyran-2-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 17.023678
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.65078557
• LogD (pH = 7.4): 0.70163727
• Log P: 0.70232666
• 摩尔折射率: 97.4034 cm^3
• 极化性: 36.013527 Å^3
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.18
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 4